tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate

C17H20FN3O5 — CID 168559660

IUPACtert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1F
InChIInChI=1S/C17H20FN3O5/c1-17(2,3)26-16(25)20-12-8-10(4-5-11(12)18)19-13-9-14(23)21(6-7-22)15(13)24/h4-5,8-9,19,22H,6-7H2,1-3H3,(H,20,25)
InChIKeyBCPMVDFJOUFMMR-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate (PubChem CID 168559660) has the molecular formula C17H20FN3O5 and a molecular weight of 365.36 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate
PubChem CID168559660
Molecular FormulaC17H20FN3O5
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Nametert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1F
InChIInChI=1S/C17H20FN3O5/c1-17(2,3)26-16(25)20-12-8-10(4-5-11(12)18)19-13-9-14(23)21(6-7-22)15(13)24/h4-5,8-9,19,22H,6-7H2,1-3H3,(H,20,25)
InChIKeyBCPMVDFJOUFMMR-UHFFFAOYSA-N
XLogP1.83
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
tert-butyl 3-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168557898
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
CID 168559946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate (CID 168559660) is tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate?
The InChIKey is BCPMVDFJOUFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5/c1-17(2,3)26-16(25)20-12-8-10(4-5-11(12)18)19-13-9-14(23)21(6-7-22)15(13)24/h4-5,8-9,19,22H,6-7H2,1-3H3,(H,20,25).
What are the key properties of tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate has a molecular weight of 365.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 168559660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).